ISSN:
0020-7608
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
It is shown that the mechanism of spontaneous infrared emission enhances substantially the stability of the long-lived ground electronic state of the exotic BeH2+, whose autodissociation becomes possible only via tunneling. The system, initially situated in any vibrational level (except the high-lying ones for which dissociation is predominate) and statistically distributed over all rotational states, reaches stability through a cascade of dipole emissions toward lower levels. The rapid spatial variation of the dipole moment results in fast radiative processes and might suggest experimental observations easier to perform. The methodology is based on a recently presented analytic discrete variable representation (DVR) [D.T. Colbert and W.H. Miller, J. Chem. Phys. 96, 1982 (1992)] that facilitates calculations. This might prove particularly useful to spectroscopists, allowing a check of the quality of potentials produced by inversion methods or the reliable calculation of spectrochemical quantities. © 1995 John Wiley & Sons, Inc.
Zusätzliches Material:
3 Ill.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/qua.560530109
Permalink
